(2S,6E)-6-[(2-fluorophenyl)methylidene]-2-methyl-2-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]cyclohexan-1-one

C22H29FO3 — CID 135132159

IUPAC(2S,6E)-6-[(2-fluorophenyl)methylidene]-2-methyl-2-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]cyclohexan-1-one
SMILESCC(C)C1(CC[C@]2(C)CCC/C(=C\c3ccccc3F)C2=O)OCCO1
InChIInChI=1S/C22H29FO3/c1-16(2)22(25-13-14-26-22)12-11-21(3)10-6-8-18(20(21)24)15-17-7-4-5-9-19(17)23/h4-5,7,9,15-16H,6,8,10-14H2,1-3H3/b18-15+/t21-/m0/s1
InChIKeyNKCSYGFLCSQOLU-RHYRFBSLSA-N
MW360.47 g/mol
LogP5.15
Rot. Bonds5

About (2S,6E)-6-[(2-fluorophenyl)methylidene]-2-methyl-2-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]cyclohexan-1-one

(2S,6E)-6-[(2-fluorophenyl)methylidene]-2-methyl-2-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]cyclohexan-1-one (PubChem CID 135132159) has the molecular formula C22H29FO3 and a molecular weight of 360.47 g/mol. Its IUPAC name is (2S,6E)-6-[(2-fluorophenyl)methylidene]-2-methyl-2-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S,6E)-6-[(2-fluorophenyl)methylidene]-2-methyl-2-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]cyclohexan-1-one
PubChem CID135132159
Molecular FormulaC22H29FO3
Molecular Weight360.47 g/mol
Exact Mass360.21
IUPAC Name(2S,6E)-6-[(2-fluorophenyl)methylidene]-2-methyl-2-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]cyclohexan-1-one
SMILESCC(C)C1(CC[C@]2(C)CCC/C(=C\c3ccccc3F)C2=O)OCCO1
InChIInChI=1S/C22H29FO3/c1-16(2)22(25-13-14-26-22)12-11-21(3)10-6-8-18(20(21)24)15-17-7-4-5-9-19(17)23/h4-5,7,9,15-16H,6,8,10-14H2,1-3H3/b18-15+/t21-/m0/s1
InChIKeyNKCSYGFLCSQOLU-RHYRFBSLSA-N
XLogP5.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6E)-6-[(2-fluorophenyl)methylidene]-2-methyl-2-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]cyclohexan-1-one?
The IUPAC name of (2S,6E)-6-[(2-fluorophenyl)methylidene]-2-methyl-2-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]cyclohexan-1-one (CID 135132159) is (2S,6E)-6-[(2-fluorophenyl)methylidene]-2-methyl-2-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]cyclohexan-1-one.
What is the SMILES notation for (2S,6E)-6-[(2-fluorophenyl)methylidene]-2-methyl-2-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]cyclohexan-1-one?
The canonical SMILES for (2S,6E)-6-[(2-fluorophenyl)methylidene]-2-methyl-2-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]cyclohexan-1-one is CC(C)C1(CC[C@]2(C)CCC/C(=C\c3ccccc3F)C2=O)OCCO1.
What is the InChIKey of (2S,6E)-6-[(2-fluorophenyl)methylidene]-2-methyl-2-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]cyclohexan-1-one?
The InChIKey is NKCSYGFLCSQOLU-RHYRFBSLSA-N. The full InChI is InChI=1S/C22H29FO3/c1-16(2)22(25-13-14-26-22)12-11-21(3)10-6-8-18(20(21)24)15-17-7-4-5-9-19(17)23/h4-5,7,9,15-16H,6,8,10-14H2,1-3H3/b18-15+/t21-/m0/s1.
What are the key properties of (2S,6E)-6-[(2-fluorophenyl)methylidene]-2-methyl-2-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]cyclohexan-1-one?
(2S,6E)-6-[(2-fluorophenyl)methylidene]-2-methyl-2-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]cyclohexan-1-one has a molecular weight of 360.47 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6E)-6-[(2-fluorophenyl)methylidene]-2-methyl-2-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]cyclohexan-1-one is sourced from PubChem (CID 135132159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).